Structure of PDB 1lhu Chain A Binding Site BS02

Receptor Information

>1lhu Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPK
DDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVL
LEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDG
CLRRDSWLDKQAEISASAPTSLRSC

Ligand information

Ligand ID

EST

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

InChIKey

VOXZDWNPVJITMN-ZBRFXRBCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C

Formula

C18 H24 O2

Name

ESTRADIOL

PDB chain

1lhu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1lhu Steroid Ligands Bind Human Sex Hormone-binding Globulin in Specific Orientations and Produce Distinct Changes in Protein Conformation
Resolution	1.8 Å
Binding residue (original residue number in PDB)	S42 G58 D65 F67 V105 M107 K134 I141
Binding residue (residue number reindexed from 1)	S29 G45 D52 F54 V92 M94 K121 I128
Annotation score	4
Binding affinity	PDBbind-CN: -logKd/Ki=8.83,Kd=1.48nM BindingDB: IC50=50nM,Kd=1.5nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1lhu, PDBe:1lhu, PDBj:1lhu
PDBsum	1lhu
PubMed	12065592
UniProt	P04278\|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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